GENERAL INFO

Title: 000254679
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157131
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H17ClNO2PS
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1832.87922992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2234 1.1556 -0.1196 1.1830

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6398 -117.7563 -125.4486 -1.7557 15.0599 -4.7921

JOB |

Energies

Energy Value Units
SCF Done: -1832.87907728 Eh
Zero-point correction 0.264625 Eh
Thermal correction to Energy 0.285398 Eh
Thermal correction to Enthalpy 0.286342 Eh
Thermal correction to Gibbs Free Energy 0.211492 Eh
Sum of electronic and zero-point Energies -1832.614452 Eh
Sum of electronic and thermal Energies -1832.593680 Eh
Sum of electronic and thermal Enthalpies -1832.592736 Eh
Sum of electronic and thermal Free Energies -1832.667585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4548 -1.0125 0.4081 1.1826

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8878 -116.8268 -118.9979 -10.1737 -12.0445 1.0982

Report data Creative Commons License
This HTML file Creative Commons License